5-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylic acid

C28H26ClN3O7 — CID 134323389

IUPAC5-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylic acid
SMILESCOCCC(C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2C(C)=O)cc1=O
InChIInChI=1S/C28H26ClN3O7/c1-15(33)19-6-4-17(29)12-20(19)21-13-26(34)32(14-25(21)39-3)24(8-9-38-2)27(35)30-18-5-7-22-16(10-18)11-23(31-22)28(36)37/h4-7,10-14,24,31H,8-9H2,1-3H3,(H,30,35)(H,36,37)
InChIKeyHJOMREGSHMDRNU-UHFFFAOYSA-N
MW551.98 g/mol
LogP4.78
Rot. Bonds10

About 5-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylic acid

5-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylic acid (PubChem CID 134323389) has the molecular formula C28H26ClN3O7 and a molecular weight of 551.98 g/mol. Its IUPAC name is 5-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylic acid
PubChem CID134323389
Molecular FormulaC28H26ClN3O7
Molecular Weight551.98 g/mol
Exact Mass551.15
IUPAC Name5-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylic acid
SMILESCOCCC(C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2C(C)=O)cc1=O
InChIInChI=1S/C28H26ClN3O7/c1-15(33)19-6-4-17(29)12-20(19)21-13-26(34)32(14-25(21)39-3)24(8-9-38-2)27(35)30-18-5-7-22-16(10-18)11-23(31-22)28(36)37/h4-7,10-14,24,31H,8-9H2,1-3H3,(H,30,35)(H,36,37)
InChIKeyHJOMREGSHMDRNU-UHFFFAOYSA-N
XLogP4.78
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.98
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylic acid (CID 134323389) is 5-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylic acid is COCCC(C(=O)Nc1ccc2[nH]c(C(=O)O)cc2c1)n1cc(OC)c(-c2cc(Cl)ccc2C(C)=O)cc1=O.
What is the InChIKey of 5-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylic acid?
The InChIKey is HJOMREGSHMDRNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O7/c1-15(33)19-6-4-17(29)12-20(19)21-13-26(34)32(14-25(21)39-3)24(8-9-38-2)27(35)30-18-5-7-22-16(10-18)11-23(31-22)28(36)37/h4-7,10-14,24,31H,8-9H2,1-3H3,(H,30,35)(H,36,37).
What are the key properties of 5-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylic acid?
5-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 551.98 g/mol, XLogP of 4.78, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-methoxybutanoyl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 134323389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).